4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

C17H16FNOS — CID 16766706

IUPAC4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1CC(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H16FNOS/c18-11-7-5-10(6-8-11)13-9-15(20)19-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13H,1-4,9H2,(H,19,20)
InChIKeyIHTRIJPISMAVBF-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.24
Rot. Bonds1

About 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one

4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (PubChem CID 16766706) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
PubChem CID16766706
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
SMILESO=C1CC(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1
InChIInChI=1S/C17H16FNOS/c18-11-7-5-10(6-8-11)13-9-15(20)19-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13H,1-4,9H2,(H,19,20)
InChIKeyIHTRIJPISMAVBF-UHFFFAOYSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one (CID 16766706) is 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is O=C1CC(c2ccc(F)cc2)c2c(sc3c2CCCC3)N1.
What is the InChIKey of 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
The InChIKey is IHTRIJPISMAVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c18-11-7-5-10(6-8-11)13-9-15(20)19-17-16(13)12-3-1-2-4-14(12)21-17/h5-8,13H,1-4,9H2,(H,19,20).
What are the key properties of 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one?
4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one has a molecular weight of 301.39 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3,4,5,6,7,8-hexahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 16766706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).